tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate

C12H17NO3S — CID 115141760

IUPACtert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
SMILESCC(C)(C)OC(=O)C(=O)NCCc1cccs1
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)10(14)13-7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyQSRNPSDYUZGDPJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate

tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate (PubChem CID 115141760) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
PubChem CID115141760
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nametert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
SMILESCC(C)(C)OC(=O)C(=O)NCCc1cccs1
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)10(14)13-7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyQSRNPSDYUZGDPJ-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-thiophen-2-ylethyl)oxamide
CID 115192053
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-(2-thiophen-2-ylethylcarbamoylamino)propanoate
CID 3870084
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
4-amino-2,2-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157089
tert-butyl N-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamate
CID 67704750
3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid
CID 62934552
4-amino-3,3-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157405
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
2-amino-2-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 60847685
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate?
The IUPAC name of tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate (CID 115141760) is tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate.
What is the SMILES notation for tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate?
The canonical SMILES for tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate is CC(C)(C)OC(=O)C(=O)NCCc1cccs1.
What is the InChIKey of tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate?
The InChIKey is QSRNPSDYUZGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)10(14)13-7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate?
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate has a molecular weight of 255.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate is sourced from PubChem (CID 115141760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).